4-(6-aminopurin-9-yl)but-2-ynyl benzoate

Systemtic Name: 4-(6-aminopurin-9-yl)but-2-ynyl benzoate Openeye Name: 4-(6-aminopurin-9-yl)but-2-ynyl benzoate CAS Name: benzoic acid 4-(6-aminopurin-9-yl)but-2-ynyl ester IUPAC Name: 4-(6-aminopurin-9-yl)but-2-ynyl benzoate Traditional Name: benzoic acid 4-adenin-9-ylbut-2-ynyl ester Formula: C16H13N5O2 MolecularWeight: 307.30672

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCC#CCN2C=NC3=C2N=CN=C3N

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCC#CCN2C=NC3=C2N=CN=C3N

InChI

InChI=1S/C16H13N5O2/c17-14-13-15(19-10-18-14)21(11-20-13)8-4-5-9-23-16(22)12-6-2-1-3-7-12/h1-3,6-7,10-11H,8-9H2,(H2,17,18,19)